Time-Dependent DFT on Phytochrome Chromophores: A Way to the Right Conformer
Time-Dependent DFT on Phytochrome Chromophores: A Way to the Right Conformer
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DOI：
10.1021/jz900432m
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发表时间：
2010-02-18
影响因子：
5.7
通讯作者：
Gonzalez, Leticia
中科院分区：
文献类型：
--
作者：
Matute, Ricardo A.;Contreras, Renato;Gonzalez, Leticia
基于含时密度泛函理论（TDDFT）和极化连续介质模型，结合周围环境的体积效应，计算了植物光敏色素的光敏色素移动素生色团的激发能. TDDFT的结果很好地再现了实验值的吸收最大值和光谱带的比率（Q带在Soret带或Q/S指数）。我们的研究结果表明，光敏色素全蛋白的P-R形式内的光敏色素移动素应采用半环状ZZZssa结构，因为它在细菌中。
A theoretical approach based on time dependent density functional theory (TDDFT) together with a polarizable continuum model for incorporating the bulk effect of the surrounding environment is used to estimate the excitation energies for the phytochromobilin chromophore of plant phytochrome. The TDDFT results reproduce well the experimental values of the absorption maxima and those of the ratio of the spectroscopic bands (Q band over the Soret band or Q/S index). Our results suggest that the phytochromobilin within the P-r form of the phytochrome holoprotein should adopt a semicyclic ZZZssa structure as it does in bacteria.